N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H23N3O3S — CID 6907606

IUPACN-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1
InChIInChI=1S/C20H23N3O3S/c1-15-8-9-18(16(2)12-15)14-21-22-20(24)17-6-5-7-19(13-17)27(25,26)23-10-3-4-11-23/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,24)/b21-14+
InChIKeyKXGXWWBUPBNOHH-KGENOOAVSA-N
MW385.49 g/mol
LogP2.85
Rot. Bonds5

About N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6907606) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6907606
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1
InChIInChI=1S/C20H23N3O3S/c1-15-8-9-18(16(2)12-15)14-21-22-20(24)17-6-5-7-19(13-17)27(25,26)23-10-3-4-11-23/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,24)/b21-14+
InChIKeyKXGXWWBUPBNOHH-KGENOOAVSA-N
XLogP2.85
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42995076
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 6907606) is N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1.
What is the InChIKey of N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KXGXWWBUPBNOHH-KGENOOAVSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15-8-9-18(16(2)12-15)14-21-22-20(24)17-6-5-7-19(13-17)27(25,26)23-10-3-4-11-23/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,24)/b21-14+.
What are the key properties of N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 385.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).